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MMsINC code: MMs01724968

Type: Ionized
Formula: C₁₇H₂₆N₃O₂S+

SMILES:

S(=O)(=O)(NC)CCc1cc2c([nH]cc2C2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.13908 kcal/mol

Physical Properties
Molecular Weight: 336.48 g/mol	logS: -1.85374	SlogP: 0.65167	Reactive groups: 0

Topological Properties
Globularity: 0.0846128	Sterimol/B1: 2.21297	Sterimol/B2: 2.21715	Sterimol/B3: 5.15053
Sterimol/B4: 8.48948	Sterimol/L: 16.3273

Surface and Volume Properties
Accessible surface: 612.032	Positive charged surface: 452.436	Negative charged surface: 155.166	Volume: 330.875
Hydrophobic surface: 430.071	Hydrophilic surface: 181.961

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01724967
FDA-ZINC00004076